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Article
Incorporating variable importance into kernel PLS for modeling the structure–activity relationship
Kernel partial least squares (KPLS) has become popular techniques for chemical and biological modeling, which is a nonlinear extension of linear PLS. Training samples are transformed into a feature space via a...
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Article
Erratum to: Informative metabolites identification by variable importance analysis based on random variable combination
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Article
Informative metabolites identification by variable importance analysis based on random variable combination
Main target of metabolomics research is to reveal informative metabolites or biomarkers, which can be considered as a process of variable selection. So far, several methods, such as regression coefficient (RC)...
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Article
Retention Indices for Identification of Aroma Compounds by GC: Development and Application of a Retention Index Database
In this paper we focus on the development and application of a retention index database for aroma compounds with high structural diversity. Retention indices of over 300 aroma compounds were determined on thre...
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Chapter
A New Methodology for Uncovering the Bioactive Fractions in Herbal Medicine Using the Approach of Quantitative Pattern-Activity Relationship
The Quantitative Pattern-Activity Relationship (QPAR) approach has been proposed recently by us and applied to the herbal medicine Radix Puerariae Lobatae and a related synthetic mixture system. Two different typ...
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Article
Comparisons of Five Algorithms for Chromatogram Alignment
In this study, five frequently used war** algorithms [correlation optimized war** (COW), recursive alignment by fast Fourier transform (RAFFT), dynamic time war**, variable penalty dynamic war**, and p...
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Article
Investigation of Scrambled Ions in Tandem Mass Spectra, Part 2. On the Influence of the Ions on Peptide Identification
A comprehensive investigation was performed to understand the influence of sequence scrambling in peptide ions on peptide identification results. To achieve this, four tandem mass spectrometry datasets with sc...
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Article
QSRR Study on Flavor Compounds of Diverse Structures on Different Columns with the Help of New Chemometric Methods
A quantitative structure–retention relationship study was performed for 286 flavor compounds with highly structural diversity on different stationary phases of different polarities. Firstly, the structure–rete...
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Article
Variable complementary network: a novel approach for identifying biomarkers and their mutual associations
Biological variables involved in a disease process often correlate with each other through for example shared metabolic pathways. In addition to their correlation, these variables contain complementary informa...
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Article
Investigation of Scrambled Ions in Tandem Mass Spectra. Part 1. Statistical Characterization
Scrambled ions have become the focus of recent investigations of peptide fragmentation. Here, an investigation of more than 390,000 high quality CID mass spectra is presented to explore the extent of scrambled...
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Article
Comments on the Baseline Removal Method Based on Quantile Regression and Comparison of Several Methods
Several months ago, a paper by Komsta describing a method of baseline removal based on quantile regression for chromatographic datasets was published in this journal entitled “Comparison of Several Methods of ...
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Article
Recipe for revealing informative metabolites based on model population analysis
An important application of metabolic profiles is to discover informative metabolites/biomarkers which are predictive of a clinical outcome under investigation. Therefore, there is a need to develop statistica...
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Article
Essential Oil Composition of Osmanthus fragrans Varieties by GC-MS and Heuristic Evolving Latent Projections
The essential oils from two varieties of Osmanthus fragrans have been extracted by steam distillation and analyzed by gas chromatography-mass spectrometry with the help of heuristic evolving latent projections (H...
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Article
UPLC–MS–MS Analysis of Baicalin in the Cerebrospinal Fluid of Rabbits: Application to a Pharmacokinetic Study
A sensitive and selective ultra-performance liquid chromatographic–tandem mass spectrometric method has been developed for analysis of baicalin in the cerebrospinal fluid of rabbits. Samples were separated on a C
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Article
Plasma fatty acid metabolic profile coupled with uncorrelated linear discriminant analysis to diagnose and biomarker screening of type 2 diabetes and type 2 diabetic coronary heart diseases
Type 2 diabetes mellitus (T2DM) and type 2 diabetic coronary heart diseases (T2DM–CHD) are directly associated with metabolism disorder of lipid. In the present study, GC–MS followed by multivariate statistica...
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Article
Development and Validation of LC–MS Method for the Determination of Hydroxyzine Hydrochloride in Human Plasma and Subsequent Application in a Bioequivalence Study
A rapid, simple and specific liquid chromatography-electrospray ionization mass spectrometry method has been developed and validated for the determination of hydroxyzine hydrochloride in human plasma. Samples ...
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Article
Elimination of Matrix Effect and Simultaneous Determination of Multi-components in Complex Systems by Matrix Coefficient Non-linearity Multivariate Calibration Based on Single Point Response Signals
In order to deal with the matrix effect in the simultaneous determination of multi-components in a complex system, we have developed a novel method named matrix coefficient multivariate calibration method (MCM...
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Article
Simultaneous Determination of Enalapril and Enalaprilat in Human Plasma by LC-MS: Application to a Bioequivalence Study
A rapid, simple and specific liquid chromatography-electrospray ionization mass spectrometry (LC-ESI-MS) method has been developed and validated for the simultaneous determination of enalapril and its major ac...
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Article
Comparison of performance of partial least squares regression, secured principal component regression, and modified secured principal component regression for determination of human serum albumin, γ-globulin and glucose in buffer solutions and in vivo blood glucose quantification by near-infrared spectroscopy
The performances of three multivariate analysis methods—partial least squares (PLS) regression, secured principal component regression (sPCR) and modified secured principal component regression (msPCR)—are com...
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Article
Orthogonal projection (OP) technique applied to pattern recognition of fingerprints of the herbal medicine houttuynia cordata Thunb. and its final injection products
It is a crucial issue to determine the origins of herbal medicinal materials and identify the quality grades and fakes of their final products collected from different pharmaceutical corporations. Pattern reco...
